N-butan-2-yl-4-chloro-2-nitroaniline

C10H13ClN2O2 — CID 43080388

IUPACN-butan-2-yl-4-chloro-2-nitroaniline
SMILESCCC(C)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O2/c1-3-7(2)12-9-5-4-8(11)6-10(9)13(14)15/h4-7,12H,3H2,1-2H3
InChIKeyMNPBYECEKQNYLZ-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.46
Rot. Bonds4

About N-butan-2-yl-4-chloro-2-nitroaniline

N-butan-2-yl-4-chloro-2-nitroaniline (PubChem CID 43080388) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-2-nitroaniline
PubChem CID43080388
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC NameN-butan-2-yl-4-chloro-2-nitroaniline
SMILESCCC(C)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O2/c1-3-7(2)12-9-5-4-8(11)6-10(9)13(14)15/h4-7,12H,3H2,1-2H3
InChIKeyMNPBYECEKQNYLZ-UHFFFAOYSA-N
XLogP3.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-butan-2-yl-4-chloro-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
4-[1-(4-chloro-2-nitroanilino)propyl]phenol
CID 43686336
4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline
CID 133275519
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-2-nitroaniline?
The IUPAC name of N-butan-2-yl-4-chloro-2-nitroaniline (CID 43080388) is N-butan-2-yl-4-chloro-2-nitroaniline.
What is the SMILES notation for N-butan-2-yl-4-chloro-2-nitroaniline?
The canonical SMILES for N-butan-2-yl-4-chloro-2-nitroaniline is CCC(C)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-4-chloro-2-nitroaniline?
The InChIKey is MNPBYECEKQNYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-3-7(2)12-9-5-4-8(11)6-10(9)13(14)15/h4-7,12H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-4-chloro-2-nitroaniline?
N-butan-2-yl-4-chloro-2-nitroaniline has a molecular weight of 228.68 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-2-nitroaniline is sourced from PubChem (CID 43080388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).